Materials Data on PrH16C2N11O17 by Materials Project
PrN5H4O17(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight guanidinium molecules and four PrN5H4O17 clusters. In each PrN5H4O17 cluster, Pr3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.54–2.76 Å. There are three inequivalent N+0.64+ sites. In the first N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. In the third N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+0.64+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+0.64+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+0.64+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N+0.64+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N+0.64+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1687781
- Report Number(s):
- mp-1202369
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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